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Topical Meeting on Multiple Excitations of Atoms, 1986
Doubly excited atoms, with two excited electrons, occur both above and below the first ionization limit. The interactions between the doubly excited states and the energetically similar singly excited channels are manifested by autoionization and series perturbations in these two cases.
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Doubly excited atoms, with two excited electrons, occur both above and below the first ionization limit. The interactions between the doubly excited states and the energetically similar singly excited channels are manifested by autoionization and series perturbations in these two cases.
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Electronic Excited‐State Engineering
ChemPhysChem, 2008Long-living complexes: A CuI- bisphenanthroline complex exhibits a 15-fold prolongation of its excited state lifetime due to the planned intervention of an appended anthracene fragment (see picture). This elegant example of electronic excited-state engineering extends the range of possibilities for improving the photophysical properties of CuI ...
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Chemical bonding analysis of excited states using the adaptive natural density partitioning method.
Physical Chemistry, Chemical Physics - PCCP, 2019A novel approach to chemical bond analysis for excited states has been developed. Using an extended adaptive natural density partitioning method (AdNDP) as implemented in AdNDP 2.0 code, we obtained chemically intuitive bonding patterns for the excited ...
N. Tkachenko, A. Boldyrev
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Excited-State Acid−Base Chemistry: Evidence for a Dissociative Excited State
Inorganic Chemistry, 2003Excitation (410 nm) of the bimetallic [(bpy)(2)Ru(CN)(mu-CN)Rh(NH(3))(4)Br](2+) produces the MLCT state localized on the (bpy)(2)Ru(CN)(2) ligand. Photoinduced cleavage of the bimetallic occurs in the presence of [H(+)], and the dependence yields a K(a) equivalent to that for ground-state cis-(bpy)(2)Ru(CN)(2) implying separation of the bimetallic ...
Jianwei, Fan +7 more
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Combining Wave Function Methods with Density Functional Theory for Excited States.
Chemical Reviews, 2018We review state-of-the-art electronic structure methods based both on wave function theory (WFT) and density functional theory (DFT). Strengths and limitations of both the wave function and density functional based approaches are discussed, and modern ...
Soumen Ghosh +4 more
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Chemistry – A European Journal, 2014
AbstractA new qualitative model for estimating the properties of substituted cyclopentadienes and siloles in their lowest ππ* excited states is introduced and confirmed through quantum chemical calculations, and then applied to explain earlier reported experimental excitation energies. According to our model, which is based on excited‐state aromaticity
Kjell, Jorner +5 more
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AbstractA new qualitative model for estimating the properties of substituted cyclopentadienes and siloles in their lowest ππ* excited states is introduced and confirmed through quantum chemical calculations, and then applied to explain earlier reported experimental excitation energies. According to our model, which is based on excited‐state aromaticity
Kjell, Jorner +5 more
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Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules.
Chemical Reviews, 2018During the past decade, the research field of computational X-ray spectroscopy has witnessed an advancement triggered by the development of advanced synchrotron light sources and X-ray free electron lasers that in turn has enabled new sophisticated ...
P. Norman, A. Dreuw
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Embedding theory for excited states
The Journal of Chemical Physics, 2010Using the technique of Perdew and Levy [Phys. Rev. B 31, 6264 (1985)], it is shown that both the density function theory (DFT)-in-DFT and wave function theory (WFT)-in-DFT embedding approaches are formally correct in studying not only the ground state but also a subset of the excited states of the total system.
Yuriy G, Khait, Mark R, Hoffmann
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Journal of the American Chemical Society, 1981
MNDOC calculations of excited states are carried out by using a CI perturbation treatment of electron correlation. MNDOC results for vertical and adiabatic excitation energies, geometries, and dipole moments are reported and compared with experimental and ab initio data.
Schweig, A., Thiel, W.
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MNDOC calculations of excited states are carried out by using a CI perturbation treatment of electron correlation. MNDOC results for vertical and adiabatic excitation energies, geometries, and dipole moments are reported and compared with experimental and ab initio data.
Schweig, A., Thiel, W.
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Excited states in the141Gd nucleus
Zeitschrift für Physik A Hadrons and Nuclei, 1993Excited states above the 11/2 isomer have been identified for the first time in the neutron deficient141Gdnucleus. The level sequence built on the 11/2−isomeric state was constructed using γ-ray spectroscopy methods. The new data are compared with level patterns in neighbouring nuclei.
M. A. Cardona +5 more
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